>compound Sinigrin_Sinigrin
#instrument UPLC Q-Tof Premier, Waters
>formula C10H17NO9S2
#smiles C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
#RECORD LC-ESI-QTOF_train_data/PR100648.txt
>charge -1
>ionization [M-H]-
>parentmass 358.02667

>collision 5-60
74.9927 2425.0
79.9592 406.1
95.9534 2243.0
96.9612 3246.0
358.0267 2682.0

